(3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C38H35F6N3O4 — CID 176789551

About (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789551) has the molecular formula C38H35F6N3O4 and a molecular weight of 711.70 g/mol. Its IUPAC name is (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789551
• Molecular Formula: C38H35F6N3O4
• Molecular Weight: 711.70 g/mol
• Exact Mass: 711.25
• IUPAC Name: (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: C#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCc3ccccn3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C38H35F6N3O4/c1-6-23-16-27(33-21(4)14-25(39)15-22(33)5)36(41)34(35(23)40)29(18-32(49)50)46-37(51)30(13-20(2)3)47-19-24(10-11-26-9-7-8-12-45-26)28(17-31(47)48)38(42,43)44/h1,7-9,12,14-17,19-20,29-30H,10-11,13,18H2,2-5H3,(H,46,51)(H,49,50)/t29-,30+/m0/s1
• InChIKey: KMMHTQIJCZXOBV-XZWHSSHBSA-N
• XLogP: 7.65
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.70
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789551) is (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is C#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCc3ccccn3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is KMMHTQIJCZXOBV-XZWHSSHBSA-N. The full InChI is InChI=1S/C38H35F6N3O4/c1-6-23-16-27(33-21(4)14-25(39)15-22(33)5)36(41)34(35(23)40)29(18-32(49)50)46-37(51)30(13-20(2)3)47-19-24(10-11-26-9-7-8-12-45-26)28(17-31(47)48)38(42,43)44/h1,7-9,12,14-17,19-20,29-30H,10-11,13,18H2,2-5H3,(H,46,51)(H,49,50)/t29-,30+/m0/s1.

What are the key properties of (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 711.70 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).